Physicochemical Properties
| Molecular Formula | C49H59N7O11 |
| Molecular Weight | 922.03 |
| Exact Mass | 921.427 |
| CAS # | 1595275-61-8 |
| PubChem CID | 118016877 |
| Appearance | White to off-white solid powder |
| LogP | 4 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 13 |
| Rotatable Bond Count | 18 |
| Heavy Atom Count | 67 |
| Complexity | 1870 |
| Defined Atom Stereocenter Count | 5 |
| SMILES | C(N)(=O)[C@H](C)N(C(=O)[C@H](C(C)C)N)C1=CC=C(COC(N2C3=CC(OCCCCCOC4C=C5N=C[C@]6([H])CC(C)=CN6C(=O)C5=CC=4OC)=C(OC)C=C3C(=O)N3C=C(C)C[C@@]3([H])[C@@H]2O)=O)C=C1 |
| InChi Key | UTSDPVVCKWJDSI-XSNNZHSXSA-N |
| InChi Code | InChI=1S/C49H59N7O11/c1-27(2)43(50)45(58)52-30(5)44(57)53-32-13-11-31(12-14-32)26-67-49(62)56-37-22-42(40(64-7)20-35(37)47(60)55-25-29(4)18-38(55)48(56)61)66-16-10-8-9-15-65-41-21-36-34(19-39(41)63-6)46(59)54-24-28(3)17-33(54)23-51-36/h11-14,19-25,27,30,33,38,43,48,61H,8-10,15-18,26,50H2,1-7H3,(H,52,58)(H,53,57)/t30-,33-,38-,43-,48-/m0/s1 |
| Chemical Name | [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate |
| HS Tariff Code | 2934.99.9001 |
| Storage |
Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month Note: (1). This product requires protection from light (avoid light exposure) during transportation and storage.(2). Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture. |
| Shipping Condition | Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs) |
Biological Activity
| ln Vitro | SG3199-Val-Ala-PAB is a step in the production of Tesirine, a pyrrolobenzodiazepine dimer payload antibody-drug conjugate[1]. |
| References |
[1]. Design and Synthesis of Tesirine, a Clinical Antibody-Drug Conjugate Pyrrolobenzodiazepine Dimer Payload. ACS Med Chem Lett. 2016 May 24;7(11):983-987. |
Solubility Data
| Solubility (In Vitro) | DMSO : 130 mg/mL (140.99 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 3.25 mg/mL (3.52 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 32.5 mg/mL clear DMSO stock solution to 400 μL of PEG300 and mix evenly; then add 50 μL of Tween-80 to the above solution and mix evenly; then add 450 μL of normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 3.25 mg/mL (3.52 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 32.5 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.0846 mL | 5.4228 mL | 10.8456 mL | |
| 5 mM | 0.2169 mL | 1.0846 mL | 2.1691 mL | |
| 10 mM | 0.1085 mL | 0.5423 mL | 1.0846 mL |